Against Method: Table 1-Cui Bono?

Area of Science:

• Crystallography
• Structural Biology
• Data Science

Background:

• The standard "Table 1" in biomolecular crystal structure reports summarizes data collection and processing statistics.
• Current "Table 1" formats are insufficient for evaluating or replicating experiments.
• Information in "Table 1" is often redundant with deposited diffraction data and contains debated metrics.

Purpose of the Study:

• To advocate for the replacement of the traditional "Table 1" in scientific publications.
• To propose a more effective method for presenting crystallographic data quality.
• To improve the reproducibility and evaluation of biomolecular crystal structure experiments.

Main Methods:

• Critically evaluate the current content and utility of "Table 1" in biomolecular crystallography.
• Identify the limitations of existing data-collection and processing statistics.
• Propose a new framework for data quality assessment.

Main Results:

• "Table 1" is largely obsolete and inadequate for its intended purpose.
• Existing metrics in "Table 1" lack clarity and are subject to scrutiny.
• Deposited diffraction data contains more comprehensive information.

Conclusions:

• The current "Table 1" format should be retired from biomolecular crystal structure publications.
• A new system emphasizing direct data quality metrics from unmerged intensity data is recommended.
• Graphical presentation of reciprocal space features and their impact on maps and models should be incorporated.